Defects in TiO<inf>2</inf> crystals

TiO<inf>2</inf> crystals, anatase and rutile, have been studied using Density Functional Theory (DFT) and the Generalized Gradient Approximation (GGA). Also, the intraatomic interaction term for strongly correlated d-electrons (DFT+U approximation) has been utilized for a proper descript...

• Auteur principal: Stashans, A. (author)
• Format: article
• Publié: 2013
• Sujets: Acceptor-type defect; Impurity doping; Physical properties
• Accès en ligne: http://dspace.utpl.edu.ec/handle/123456789/18855